COX-2-IN-71
COX-2-IN-71 is a selective cyclooxygenase-2 (COX-2) inhibitor with an IC50 of 0.18 μM, and shows relatively weak inhibitory activity against COX-1 with an IC50 of 65.0 μM. COX-2-IN-71 is predicted to possess favorable drug-likeness, high gastrointestinal absorption, and compliance with Lipinski's rule of five. COX-2-IN-71 can be used for research on inflammatory diseases.
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- Fòrmula: C19H20N4O3S
- Peso molecular:384.45
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Almacenamiento:
Please store the product under the recommended conditions in the Certificate of Analysis.
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Actividad biológica
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Chemical Information
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- Pureza y Documentación
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Help & FAQs
Actividad biológica
Descripciòn
IC50 & Target
[1]|
COX-2 0.18 μM (IC50) |
COX-1 65 μM (IC50) |
In Vitro
COX-2-IN-71 (Compound 3a) (0.1-100 μM; 5 min) is a potent and selective COX-2 inhibitor in cell-free enzyme assays, with COX-2 and COX-1 IC50 values of 0.18 and 65 μM, respectively, and a selectivity index of 361.1[1].
COX-2-IN-71 forms three hydrogen bonds (Gln192, Ser353, Phe518), one cation-π interaction (Arg120), and one π-π interaction (Tyr355) with the COX-2 active site, as shown by molecular docking[1].
COX-2-IN-71 (100 ns) shows a stable binding mode in molecular dynamics simulations, with the protein RMSD maintained at 2.2-2.7 Å[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only. Further protocols information, click here.
Chemical Information
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Peso molecular 384.45
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Fòrmula C19H20N4O3S
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SMILES
CC1=CC=CC(N2OC[C@@H](N3C=CN=C3)[C@@H]2C4=CC=C(S(=O)(N)=O)C=C4)=C1
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Envío
Room temperature in continental US; may vary elsewhere.
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Almacenamiento
Please store the product under the recommended conditions in the Certificate of Analysis.
Protocolo
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Cell Cytotoxicity Assay
Cytotoxicity assays are usually based on the assessment of cell membrane damage, which can also be indirectly detected by measuring cell viability. Detection methods include MTT assay, CKK-8 assay, LDH assay and ATP assay, etc.
Pureza y Documentación
Referencias
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
COX-2-IN-71 Related Classifications
HY-189395 Related Classifications
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